1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

C11H13ClN4OS — CID 57244668

IUPAC1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESNNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C11H13ClN4OS/c12-8-3-1-7(2-4-8)10-5-9(17-16-10)6-14-11(18)15-13/h1-5,9,16H,6,13H2,(H2,14,15,18)
InChIKeyLOWRZLSFFSESNI-UHFFFAOYSA-N
MW284.77 g/mol
LogP0.92
Rot. Bonds3

About 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (PubChem CID 57244668) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
PubChem CID57244668
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESNNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C11H13ClN4OS/c12-8-3-1-7(2-4-8)10-5-9(17-16-10)6-14-11(18)15-13/h1-5,9,16H,6,13H2,(H2,14,15,18)
InChIKeyLOWRZLSFFSESNI-UHFFFAOYSA-N
XLogP0.92
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-Chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
CID 57139579

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The IUPAC name of 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (CID 57244668) is 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is NNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1.
What is the InChIKey of 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The InChIKey is LOWRZLSFFSESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c12-8-3-1-7(2-4-8)10-5-9(17-16-10)6-14-11(18)15-13/h1-5,9,16H,6,13H2,(H2,14,15,18).
What are the key properties of 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea has a molecular weight of 284.77 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is sourced from PubChem (CID 57244668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).